{[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}(oxolan-2-ylmethyl)amine

• ChemBase编号: 648886
• 分子式: C21H29ClN4O2
• 平均质量: 404.93356
• 单一同位素质量: 404.19790387
• SMILES: c1(nc2n(c1CNCC1OCCC1)cc(cc2)Cl)C(=O)N1CCCCCCC1
• Canonical SMILES: Clc1ccc2n(c1)c(CNCC1CCCO1)c(n2)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C21H29ClN4O2/c22-16-8-9-19-24-20(21(27)25-10-4-2-1-3-5-11-25)18(26(19)15-16)14-23-13-17-7-6-12-28-17/h8-9,15,17,23H,1-7,10-14H2
• InChIKey: OEPLESHKVNLZHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}(oxolan-2-ylmethyl)amine
• IUPAC传统名: {[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}(oxolan-2-ylmethyl)amine
• 别名: 1-[2-(1-azocanylcarbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.061980832
• LogD (pH = 7.4): 1.7875477
• Log P: 2.6838794
• 摩尔折射率: 111.9652 cm^3
• 极化性: 42.718197 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.05
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5